►NCI | |
COptions | |
►NDft | |
CFullMatrix | |
CGridParams | A structure describing the grid settings |
CHiCuGridParams | A structure describing the HiCu grid settings |
CMatrix | |
►NED | |
CParams | |
►NJK | |
CExchWeights | |
CParams | |
►NLR | |
CE2Evaluator | E2Evaluator interface provides a way to perform a linear transformation of supplied transition density matrix |
CEigenSolver | Iterative Eigenvalue solver, extending the generic LRSolver |
CLRSolver | Linear Response iterative solver using a variant of the Davidson method |
COneElOperator | Abstract interface to a one electron operator |
CSetOfEqSolver | Iterative Set Of Linear Equations solver, extending the generic LRSolver |
►CSmallMatrix | Class implementing dynamic resized two dimensional arrays |
CRowProxy | |
CVarVector | Vector of variables parametrising the solution to the linear response equations |
CVarVectorCollection | Collection of vectors, usually handled at once |
CVarVectorProxyOp | Template based proxy object that uses bool-valued policies to perform the assignments |
►Nmat | |
►Narn | |
CLanczos | Class template for building Krylov subspaces with Lanczos |
CLanczosLargestMagnitudeEig | |
CLanczosLargestMagnitudeEigIfSmall | |
CLanczosSeveralLargestEig | |
CMatrixTridiagSymmetric | Tridiagonal symmetric matrix class template |
CAcceptable | |
CAcceptableMaxIter | |
CAccessMap | |
CAllocator | |
CAllocatorManager | |
CATAMatrix | |
CCongrTransErrorMatrix | |
CDebugLevelHigh | |
CDebugLevelLow | |
CDebugLevelMedium | |
CDiffMatrix | |
CEuclTruncationBase | |
CEuclTruncationCongrTransMeasure | Truncation of general matrices with impact on matrix triple multiply as error measure |
CEuclTruncationGeneral | Truncation of general matrices |
CEuclTruncationSymm | Truncation of symmetric matrices |
CEuclTruncationSymmElementLevel | Truncation of symmetric matrices at the element level (used for mixed norm truncation) |
CEuclTruncationSymmWithZ | Truncation of symmetric matrices with Z |
CFailure | |
►CFileWritable | Write and read objects to/from file |
CManager | |
CStats | |
CGblas | |
CInterval | |
CMatrix | Matrix class and heart of the matrix library |
CMatrix< Treal > | |
CMatrixBase | Base class for matrix API |
CMatrixGeneral | Normal matrix |
CMatrixHierarchicBase | Base class for Matrix and Matrix specialization |
CMatrixSymmetric | Symmetric matrix |
CMatrixTriangular | Upper non-unit triangular matrix |
►CMemUsage | |
CValues | |
CParams | |
CSingletonForTimings | |
CSizesAndBlocks | Describes dimensions of matrix and its blocks on all levels |
►CTC2 | Trace correcting purification |
CFun | Help class for bisection root finding calls |
CTime | |
CTripleMatrix | |
CValidPtr | Smart pointer class to control access to object |
CVector | Vector class |
CVector< Treal > | |
CVectorGeneral | |
CVectorHierarchicBase | Base class for Vector and Vector specialization |
CXmY | This proxy expresses the result of substraction of two objects, of possibly different types, TX and TY |
CXpY | This proxy expresses the result of addition of two objects, of possibly different types, TX and TY |
CXtrans | This proxy expresses the result of transposition of an object of type TX |
CXY | This proxy expresses the result of multiplication of two objects, of possibly different types, TX and TY |
CXYZ | This proxy expresses the result of multiplication of three objects, of possibly different types, TX, TY, and TZ |
CXYZpUV | This proxy expresses the result of multiplication of three objects added to two other multiplied objects |
►Nper | |
CPerturbation | |
►NSCF | |
CMatOptions | An object respresenting the configuration of the matrix library |
COptions | |
COutputOptions | |
►NUtil | |
CTimeMeter | Time-measuring class |
Cabcd_struct | |
CActiveBfShells | A class that is able to quickly determine the active shells that overlap with given box in space |
CAtom | Simple atom representation by its charge and cartesian coordinates |
Catom_box_struct | |
CAtomicGrid | |
CBall | |
Cbasis_func_group_info_for_box | |
Cbasis_func_index_pair_struct | |
Cbasis_func_index_pair_struct_1el | |
Cbasis_func_pair_struct | |
Cbasis_func_poly_struct | |
Cbasis_func_term_struct | |
Cbasis_set_range_struct | |
CbasisFuncGroupPairStruct | |
CBasisFuncStruct | |
CBasisInfoStruct | |
Cbasisset_atom_struct | |
Cbasisset_info | |
Cbasisset_shell_struct | |
CBasissetNameRange | |
Cbatch_struct | |
CBox | Class Box provides an ability to determine box containing all Objects |
Cbox_item_struct | |
Cbox_level_struct | |
Cbox_struct | |
Cbox_struct_basic | |
CBoxPartitioner | "Block" partitioning is the only one implemented now.. |
CBoxStruct_ | |
CBoxSystem | |
CBoysFuncIntervalSetStruct | |
CBoysFuncIntervalStruct | |
CBoysFunctionManager | |
Ccluster_struct | |
CCompareClass | |
CCompileTimeChecker | Class template for use in static asserts |
CCompileTimeChecker< false > | Specialization of class template for use in static asserts |
CComplexMatrix | |
Ccompute_grid_for_box_params_struct | |
Ccompute_grid_thread_func_struct | |
CComputeGridResultValuesStruct | |
Ccontrib_debug_struct | |
Ccsr_index_pair_struct | |
Ccsr_matrix_row_struct | |
Ccsr_matrix_struct | |
Cdata_for_recexp | |
CdensityFileHeaderStruct | |
CDensitySpecStruct | |
CDensMatInfo | |
CDftGridReader | |
CDftIntegratorBl_ | |
CDIISManager | |
CDIISManagerRestricted | |
CDIISManagerUnrestricted | |
Cdistr_group_struct | |
Cdistr_idxs_and_factor_struct | |
Cdistr_list_description_struct | |
►Cdistr_org_mm_struct | |
CData | |
►Cdistr_org_struct | |
CData | |
CDistributionSpecStruct | |
CDistributionSpecStructLabeled | |
CDistributionSpecStructWithIndexes | |
CDistributionSpecStructWithIndexes2 | |
CdmatElementStruct | |
CErgo | An object representing the state of the input processor |
Cergo_barrier | |
CErgoE2Evaluator | ErgoE2Evaluator implements the linear tranformation of the trial vector/transition density matrix by the E[2] operator |
CErgoGridStream | Ergo-specific GridStream implementation |
CErgoMolInfo | Ergo specific implementation of molecule-grid interface |
CErgoOperator | |
CExponentList | |
CexpRule | |
CFCAccumulator | |
Cfilename_or_string_struct | |
CFirstDrv | A vector of first order derivatives with respect to two parameters: density rho and SQUARE of the gradient of density grho |
Cfour_idx_AO_struct | |
Cfour_idx_SO_struct | |
CFullMatrixWrapper | |
CFuncList_ | |
CFunctional_ | |
CFunctionalList | |
CFunDensProp_ | |
CFunFirstFuncDrv | |
CFunFourthFuncDrv | |
CFunSecondFuncDrv | |
CFunThirdFuncDrv | |
CGetDensFromFock | GetDensFromFock class containing parameters and functions for computing density matrix |
CGridGenerationParamsStruct | |
CGridGenMolInfo | GridGenMolInfo is an abstract class providing information about the molecule so that the grid generator can fetch atom positions and charges, and shell extents |
Cgroup_struct | |
Chermite_conversion_contrib_struct | |
Chermite_conversion_element_struct | |
Chermite_conversion_info_struct | |
Chost_name_struct | |
Ci_j_val_struct | |
Cidentify_needed_elements_thread_struct | |
CIntegralInfo | Contains coefficients needed for quick integral evaluation |
CIntegratorCase | |
CIntegratorWithMemory | |
CIterationInfo | |
CJ_std_joblist_thread_struct | |
CJFMMWorkerData | |
CJK_contribs_buffer_struct | |
Cjob_list_entry_K_struct | |
Cjob_list_multipole_entry_J_struct | |
Cjob_list_standard_entry_J_struct | |
CJworker | |
CJworkertest | |
CK_joblist_thread_struct | |
CKsData | Structure describing the data needed by distributors |
CKworker | |
CLinData | |
CLinRespBlData | |
ClistsStruct | |
CMatAccInvestigator | |
Cmatrix_description_struct | |
Cmatrix_utilities_CompareClass | |
CMatrixParamsType | |
CMatVecMul | |
CmaxMomentVectorNormStruct | |
Cminimal_distr_struct | |
►CMM_kernel_inner_sse2_A | Matrix multiplication template for architectures with SSE2 or higher and compilers that support C++ intrinsics for access to SSE instructions |
CLoop | |
CLoop< T_end, T_end > | |
►CPack | Template for packing of matrix elements |
CAssign_to_packed | |
CExtract_from_packed | |
►CMM_kernel_outer_A | Template for matrix matrix multiplication that wraps around a kernel given as template argument |
►CPack | Template for for translations between unpacked and packed matrix storage |
CAssign_to_packed | |
CExtract_from_packed | |
CMMInteractor | |
►CMMLimitTable | |
Cinteraction_matrix_limit_range_struct | |
Cinteraction_matrix_limit_struct | |
CMMTranslator | |
CMolecule | Representation of a molecule as a set of nuclei and total charge |
Cmonomial_info_struct | |
Cmonomial_struct | |
Cmultipole_struct_large | |
Cmultipole_struct_small | |
►CMultipolePrepManager | |
Cl_m_struct | |
CMyMolInfo | |
Cneighbor_basisfunc_struct | |
CNeighbourList | |
►COrdering_col_wise | Struct for access to matrix elements stored in column wise order |
CGet | |
►COrdering_row_wise | Struct for access to matrix elements stored in row wise order |
CGet | |
Cpair_status_struct | |
Cpoint_3d_struct | |
Cpoly_12_struct | |
Cpoly_12_term_struct | |
Cpoly_1d_struct_symb | |
Cpoly_1d_term_struct_symb | |
Cpoly_3d_struct_symb | |
Cpoly_3d_term_struct_symb | |
Cpolydeg1struct | |
Cpqrs_struct | |
CPurification_sp2 | Purification_sp2acc is a class which provides an interface for SP2 recursive expansion |
CPurification_sp2acc | Purification_sp2acc is a class which provides an interface for SP2ACC recursive expansion |
CPurificationGeneral | PurificationGeneral is an abstract class which provides an interface for SP2, SP2ACC and possibly other recursive expansions |
CPuriInfo | |
CRadialGrid | A grid describing a radial grid for an atom with a specific charge |
CRadialScheme | RadialScheme describes the radial grid |
CRadialSchemeGC2 | |
CRadialSchemeLMG | |
CRadialSchemeTurbo | |
CRandomNumber | |
►CResultMatContrib | |
CRowColVal | |
CRGFirstDrv | |
CRGFourthDrv | |
CRGSecondDrv | |
CRGThirdDrv | |
CrhoTreeNode_ | |
CSCF_general | |
CSCF_restricted | |
CSCF_statistics | |
CSCF_timer | |
CSCF_unrestricted | |
CSecondDrv | |
CsetFromFullRule | |
CSetOfDistrsForV | |
CSetOfDistrsForVInfo | |
CShellSpecStruct | |
CShellSpecStructWithExtent | |
CShellTree | Class that allows to find in NLogN time all shells that overlap with a given box |
CSlaterDet_pair_struct | |
CSlaterDet_struct | |
CSO_struct | |
►CSparseMatrix | Sparse matrix structure optimized for XC data access pattern |
CException | |
CSparseMatrixWrapper | |
►CSparsePattern | A way to store sparse matrix patterns |
►CColumn | |
CIterator | |
CInterval | Ranges are upper-exclusive: involve i: lo <= i < hi |
CSquareFuncIntegrator | Provides temporary storage for compute_integral_of_square_of_basis_func |
CStream | Streamlined, abstract grid generation class |
CStreamSaveContext | Saves the grid saving context |
CSum | |
Csymb_matrix_element | |
CThreadInfo | |
Ctwo_idx_SO_struct | |
Cuks_data | |
CUksData | |
Cunique_exponent_struct | |
Cuxc_data | |
Cvariable | Describes a variable recognized by the scripting system |
CVector3D | A representation of Vector or point in cartesian space |
CVector_intrin | Vector class template for access to SIMD operations |
CVector_intrin< Treal, Treal > | |
Cvwn_params | |
CVxc_worker | |
Cworking_directory_struct | |
Cxc_data | |
CXcData | |
CXCDistributorGga | Distributes a GGA-type xc potential over the XC-matrix elements |
CXCDistributorGgaBlas | |
CXCDistributorGgaU | |
CXCDistributorLda | Distributes a LDA-type xc potential over the XC-matrix elements, with optimization for a closed shell case |
CXCDistributorLdaBlas | |
CXCEvaluator | |
CXCEvaluatorRestricted | |
CXCEvaluatorUnrestricted | |
Cyy_buffer_state | |
Cyy_trans_info | |
CYYSTACKDATA | |
CYYSTYPE | |